We determined the self-diffusion coefficients of hydrogen
in clay
(montmorillonite) nanopores using molecular dynamics under subsurface
conditions. We explored the effects of temperature, pressure, pore
size, moisture content, and salinity. Our results show that the self-diffusion
coefficient of hydrogen is on the order of magnitude of 10–8 m2/s. The diffusivity of confined hydrogen increases
moderately with temperature and slit aperture but declines with pressure.
The estimated density profile suggests that only one dense layer of
hydrogen molecules is adsorbed near the slit surface. The distinct
diffusion coefficients in the parallel and perpendicular directions
to the basal surfaces confirm the confinement effect of the substrates.
As the volume ratio of hydrogen increases, the existing pattern of
hydrogen changes from a droplet to a layer sandwiched by the aqueous
solution. The water bridge will act as a piston for the hydrogen droplet
and impede hydrogen diffusion. However, when the hydrogen and brine
form a stratified structure, the self-diffusion coefficient of hydrogen
sandwiched by two brine films is similar to that of confined pure
gas at the same pressure and temperature conditions. If the brine
salinity reaches some extent, part of brine and hydrogen molecules
will mix as a new phase, which slightly inhibits the hydrogen diffusion.
This work provides a better insight into hydrogen diffusion through
the clay nanopores, which is critical for reliably assessing the risk
of hydrogen leakage through caprocks.